pyqmmm.qm.hydrogen_atom_optimizer¶
Creates a list with the indices of all heavy atoms in an xyz.
Functions
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Search the user's xyz file for the index of all hydrogen atoms. |
Check the current dir for an .xyz file and let user know if one exists. |
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Creates a list with the indices of all heavy atoms in an xyz.
Functions
|
Search the user's xyz file for the index of all hydrogen atoms. |
Check the current dir for an .xyz file and let user know if one exists. |
|